2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid

C16H23N3O5 — CID 18858447

IUPAC2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H23N3O5/c1-2-3-4-7-10-17-13(16(21)22)11-15(20)18-12-8-5-6-9-14(12)19(23)24/h5-6,8-9,13,17H,2-4,7,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyROANQNXBZXGQQN-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.55
Rot. Bonds11

About 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid

2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858447) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
PubChem CID18858447
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H23N3O5/c1-2-3-4-7-10-17-13(16(21)22)11-15(20)18-12-8-5-6-9-14(12)19(23)24/h5-6,8-9,13,17H,2-4,7,10-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyROANQNXBZXGQQN-UHFFFAOYSA-N
XLogP2.55
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858434
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid
CID 66491297
2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858450
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 95091696

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid (CID 18858447) is 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid is CCCCCCNC(CC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is ROANQNXBZXGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-2-3-4-7-10-17-13(16(21)22)11-15(20)18-12-8-5-6-9-14(12)19(23)24/h5-6,8-9,13,17H,2-4,7,10-11H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid?
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 337.38 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).